[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate

C20H20N2O6 — CID 55404888

IUPAC[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2ccc3c(c2)OCC(=O)N3)c1C
InChIInChI=1S/C20H20N2O6/c1-9-17(11(3)23)10(2)21-18(9)19(25)12(4)28-20(26)13-5-6-14-15(7-13)27-8-16(24)22-14/h5-7,12,21H,8H2,1-4H3,(H,22,24)
InChIKeyDHXVQDCEZVHXSL-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.59
Rot. Bonds5

About [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate

[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate (PubChem CID 55404888) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate.

Molecular Properties

Compound Name[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate
PubChem CID55404888
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2ccc3c(c2)OCC(=O)N3)c1C
InChIInChI=1S/C20H20N2O6/c1-9-17(11(3)23)10(2)21-18(9)19(25)12(4)28-20(26)13-5-6-14-15(7-13)27-8-16(24)22-14/h5-7,12,21H,8H2,1-4H3,(H,22,24)
InChIKeyDHXVQDCEZVHXSL-UHFFFAOYSA-N
XLogP2.59
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate
CID 40699203
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8650467
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 8881152
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8974686
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 17395004
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 8888210
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 8647503
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxy-4-prop-2-enoxybenzoate
CID 17487753
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate
CID 8743104
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 8744276
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619541
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 8978339

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The IUPAC name of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate (CID 55404888) is [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate.
What is the SMILES notation for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The canonical SMILES for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2ccc3c(c2)OCC(=O)N3)c1C.
What is the InChIKey of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The InChIKey is DHXVQDCEZVHXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-9-17(11(3)23)10(2)21-18(9)19(25)12(4)28-20(26)13-5-6-14-15(7-13)27-8-16(24)22-14/h5-7,12,21H,8H2,1-4H3,(H,22,24).
What are the key properties of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate has a molecular weight of 384.39 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate is sourced from PubChem (CID 55404888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).